Listar por autor "MacLeod Carey, Desmond"
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Article
Evaluation of C60 and C70 analogs bearing Cyclo‐meta‐Phenylene faces as improved devices for Polymer:Fullerene solar cells from DFT calculations (2020)
MacLeod Carey, Desmond; Muñoz-Castro, Alvaro (Elsevier Ltd, 2021-01-30)A new structure for spherical fullerene is evaluated involving sixty phenylene rings, replacing every C-vertex from C60, which is based on the isolated-pentagon-rule (IPR) motif based on a cyclo‐meta‐phenylene derivatives ... -
Article
From 8- to 18-Cluster Electrons Superatoms: Evaluation via DFT Calculations of the Ligand-Protected W@Au12(dppm)6 Cluster Displaying Distinctive Electronic and Optical Properties (2023)
Wei, Jianyu; MacLeod Carey, Desmond; Halet, Jean-François; Kahlal, Samia; Saillard, Jean-Yves; Muñoz-Castro, Alvaro (American Chemical Society, 2022)The iconic W@Au12 icosahedral bare cluster reaches the favorable closed-shell superatomic electron configuration 1S2 1P6 1D10, making it an 18-cluster electron (18-ce) superatom. Here, we pursue the evaluation of a ... -
Article
Structural characterization, reactivity, and vibrational properties of silver clusters: a new global minimum for Ag16 (2020)
Rodríguez-Kessler, Peter L.; Rodríguez-Domínguez, Adán R.; MacLeod Carey, Desmond; Muñoz-Castro, Alvaro (NLM (Medline), 2020-12-07)In the present work, the lowest energy structures and electronic properties of Agn clusters up to n = 16 are investigated using a successive growth algorithm coupled with density functional theory calculations (DFT). In ...